6444037 -OEChem-04192418362D 100103 0 1 0 0 0 0 0999 V2000 21.4481 2.5190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 2.9206 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 1.6808 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 1.8589 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -0.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 2.1787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 1.0945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 3.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 3.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 2.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 0.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 2.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 2.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 0.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 2.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 3.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 1.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 1.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 1.2271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 0.4191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -0.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7523 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 1.2204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9209 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 2.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 2.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 1.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 2.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 2.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 2.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 2.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 3.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6011 4.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5139 4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 1.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -0.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 2.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 1.9342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.1462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 0.8568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 2.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 2.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 3.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 2.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 0.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 0.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 4.2526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 0.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 0.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 2.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 2.4163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 3.2740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 1.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 1.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 2.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 2.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 1.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 1.5012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1072 3.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1476 1.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8704 1.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2251 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1827 2.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5373 5.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0161 4.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 7 65 1 0 0 0 0 8 33 1 0 0 0 0 9 76 1 0 0 0 0 10 77 1 0 0 0 0 13 39 1 0 0 0 0 14 79 1 0 0 0 0 38 15 1 6 0 0 0 15 82 1 0 0 0 0 17 86 1 0 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 40 1 0 0 0 0 25 43 2 0 0 0 0 26 40 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 83 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 89 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 1 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 35 66 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 44 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 78 1 0 0 0 0 45 46 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 47 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 48 49 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 94 1 0 0 0 0 52 53 1 0 0 0 0 52 95 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 54 96 1 0 0 0 0 55 57 2 0 0 0 0 55 97 1 0 0 0 0 56 58 2 0 0 0 0 56 98 1 0 0 0 0 57 58 1 0 0 0 0 57 99 1 0 0 0 0 58100 1 0 0 0 0 M END > 6444037 > 1 > 1590 > 22 > 9 > 22 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgQQCCAADhzl3wa38L/MFxioQydzdIKCgC0xELAJ2KFoVNiLeDrA2VCeZAgvlgL7iafysAIPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-phenylprop-2-enethioate > (E)-3-phenyl-2-propenethioic acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-phenylprop-2-enethioate > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-3-phenylprop-2-enethioate > S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-phenylprop-2-enethioate > (E)-3-phenylprop-2-enethioic acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester > InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1 > JVNVHNHITFVWIX-KZKUDURGSA-N > -3.6 > 897.15707506 > C30H42N7O17P3S > 897.7 > CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=CC=C4)O > CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O > 389 > 897.15707506 > 0 > 58 > 5 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 38 15 6 32 22 5 22 34 8 22 35 8 23 35 8 23 36 8 24 34 8 24 43 8 25 40 8 25 43 8 31 33 5 34 36 8 36 40 8 53 54 8 53 55 8 54 56 8 55 57 8 56 58 8 57 58 8 29 6 6 30 7 6 $$$$